FAIRMol

Z2009870667

ID 408

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1

Formula: C35H36ClNO3S | MW: 586.197

LogP: 8.948000000000002 | TPSA: 70.42

HBA/HBD: 4/2 | RotB: 12

InChIKey: UCHDWCPVSPXUMX-OYLFJNDKSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Carboxylic acid Alcohol Chlorine Sulfide Alkene

Ring system

Benzene ×3 Pyridine Quinoline Cyclopropane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.706926-
DOCK_BASE_INTER_RANK-0.632017-
DOCK_BASE_INTER_RANK-0.556944-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK2.393374-
DOCK_FINAL_RANK3.055212-
DOCK_FINAL_RANK3.054217-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO241-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.631812-
DOCK_MAX_CLASH_OVERLAP0.631773-
DOCK_MAX_CLASH_OVERLAP0.631792-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.352396-
DOCK_PRE_RANK3.025224-
DOCK_PRE_RANK3.018212-
DOCK_PRIMARY_POSE_ID587-
DOCK_PRIMARY_POSE_ID1258-
DOCK_PRIMARY_POSE_ID11439-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO24;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA365;A:ARG287;A:ARG331;A:ARG361;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE378;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:VAL362;A:VAL366-
DOCK_SCAFFOLDC(=Cc1ccc2ccccc2n1)c1cccc(C(CCc2ccccc2)SCC2CC2)c1-
DOCK_SCAFFOLDC(=Cc1ccc2ccccc2n1)c1cccc(C(CCc2ccccc2)SCC2CC2)c1-
DOCK_SCAFFOLDC(=Cc1ccc2ccccc2n1)c1cccc(C(CCc2ccccc2)SCC2CC2)c1-
DOCK_SCORE-28.375200-
DOCK_SCORE-22.647300-
DOCK_SCORE-17.067200-
DOCK_SCORE_INTER-28.984000-
DOCK_SCORE_INTER-25.912700-
DOCK_SCORE_INTER-22.834700-
DOCK_SCORE_INTER_KCAL-6.922712-
DOCK_SCORE_INTER_KCAL-6.189145-
DOCK_SCORE_INTER_KCAL-5.453977-
DOCK_SCORE_INTER_NORM-0.706926-
DOCK_SCORE_INTER_NORM-0.632017-
DOCK_SCORE_INTER_NORM-0.556944-
DOCK_SCORE_INTRA0.608801-
DOCK_SCORE_INTRA3.265410-
DOCK_SCORE_INTRA5.767490-
DOCK_SCORE_INTRA_KCAL0.145410-
DOCK_SCORE_INTRA_KCAL0.779930-
DOCK_SCORE_INTRA_KCAL1.377542-
DOCK_SCORE_INTRA_NORM0.014849-
DOCK_SCORE_INTRA_NORM0.079644-
DOCK_SCORE_INTRA_NORM0.140670-
DOCK_SCORE_KCAL-6.777303-
DOCK_SCORE_KCAL-5.409217-
DOCK_SCORE_KCAL-4.076432-
DOCK_SCORE_NORM-0.692078-
DOCK_SCORE_NORM-0.552373-
DOCK_SCORE_NORM-0.416274-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC35H36ClNO3S-
DOCK_SOURCE_FORMULAC35H36ClNO3S-
DOCK_SOURCE_FORMULAC35H36ClNO3S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_HEAVY_ATOMS41.000000-
DOCK_SOURCE_LOGP8.948000-
DOCK_SOURCE_LOGP8.948000-
DOCK_SOURCE_LOGP8.948000-
DOCK_SOURCE_MW586.197000-
DOCK_SOURCE_MW586.197000-
DOCK_SOURCE_MW586.197000-
DOCK_SOURCE_NAMEZ2009870667-
DOCK_SOURCE_NAMEZ2009870667-
DOCK_SOURCE_NAMEZ2009870667-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA70.420000-
DOCK_SOURCE_TPSA70.420000-
DOCK_SOURCE_TPSA70.420000-
DOCK_STRAIN_DELTA30.116213-
DOCK_STRAIN_DELTA23.540575-
DOCK_STRAIN_DELTA27.297040-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT17-
EXACT_MASS585.210442692Da
FORMULAC35H36ClNO3S-
HBA4-
HBD2-
LOGP8.948000000000002-
MOL_WEIGHT586.197g/mol
QED_SCORE0.1735643864602374-
ROTATABLE_BONDS12-
TPSA70.42A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T01 T01 selection_import_t01 1
native pose available
 2.393374199144971 -28.3752 16 0.76 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.054216761854151 -17.0672 11 0.92 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.0552116818620423 -22.6473 16 0.76 - Best pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
587 2.393374199144971 -0.706926 -28.3752 4 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 14 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 30.1 Open pose
T17 — T17 1 poses · report selection_import_t17
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
596 3.054216761854151 -0.556944 -17.0672 3 23 11 0.92 0.00 0.00 0.00 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 27.3 Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
580 3.0552116818620423 -0.632017 -22.6473 2 22 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 23.5 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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